FMO DATABASE

FMODB ID: LNZN9

Calculation Name: 2OTP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OTP

Chain ID: A

ChEMBL ID:

UniProt ID: Q8N149

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1834232.067495
FMO2-HF: Nuclear repulsion	1758142.683262
FMO2-HF: Total energy	-76089.384233
FMO2-MP2: Total energy	-76311.721885

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.779	0.946	0.07	-1.024	-2.771	0.001

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.027

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	5	LYS	1	0.922	1.038	3.810	-0.998	0.170	-0.011	-0.456	-0.702	0.002
4	A	6	PRO	0	-0.017	-0.012	6.373	0.542	0.542	0.000	0.000	0.000	0.000
5	A	7	THR	0	0.013	0.007	8.938	0.150	0.150	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.017	-0.014	12.341	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	9	TRP	0	0.054	0.006	15.286	0.015	0.015	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.021	0.003	18.996	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.898	-0.955	21.654	-0.141	-0.141	0.000	0.000	0.000	0.000
10	A	12	PRO	0	-0.029	-0.007	23.507	0.011	0.011	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.089	0.040	26.112	0.012	0.012	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.035	-0.015	24.748	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	15	VAL	0	0.028	0.005	26.379	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.002	0.009	28.295	0.007	0.007	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.024	0.007	31.637	0.002	0.002	0.000	0.000	0.000	0.000
16	A	18	GLN	0	0.054	0.019	34.313	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.027	0.003	34.499	0.005	0.005	0.000	0.000	0.000	0.000
18	A	20	SER	0	-0.023	-0.018	32.798	0.006	0.006	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.022	-0.004	30.891	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.016	0.007	26.416	0.002	0.002	0.000	0.000	0.000	0.000
21	A	23	THR	0	0.008	-0.007	22.133	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.025	0.028	19.418	0.005	0.005	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.893	0.959	16.777	0.149	0.149	0.000	0.000	0.000	0.000
24	A	26	CYS	0	0.074	0.055	12.227	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	27	GLN	0	-0.023	-0.017	12.211	0.029	0.029	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.042	-0.012	8.179	-0.083	-0.083	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.037	0.008	4.678	0.143	0.232	-0.001	-0.006	-0.082	0.000
28	A	30	LEU	0	0.030	-0.011	6.796	-0.049	-0.049	0.000	0.000	0.000	0.000
29	A	31	GLN	0	-0.067	-0.006	4.231	-0.283	-0.047	0.000	-0.019	-0.218	0.000
30	A	32	ALA	0	-0.042	-0.027	7.427	-0.135	-0.135	0.000	0.000	0.000	0.000
31	A	33	GLU	-1	-0.866	-0.943	8.888	-0.322	-0.322	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.977	-1.005	10.484	-0.473	-0.473	0.000	0.000	0.000	0.000
33	A	35	TYR	0	-0.058	-0.035	10.947	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	36	HIS	0	0.026	0.028	12.105	0.049	0.049	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.005	0.027	13.847	0.000	0.000	0.000	0.000	0.000	0.000
36	A	38	TYR	0	-0.019	-0.025	16.778	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.955	1.011	17.847	0.218	0.218	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.912	-0.965	20.062	-0.144	-0.144	0.000	0.000	0.000	0.000
39	A	41	ASN	0	-0.007	-0.020	23.031	0.008	0.008	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.964	0.993	20.502	0.184	0.184	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.102	0.095	20.069	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.023	0.006	20.869	0.006	0.006	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.082	-0.081	16.472	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	46	TRP	0	-0.055	0.006	19.063	0.016	0.016	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.049	0.012	15.381	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.872	0.971	16.703	0.312	0.312	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.941	0.970	15.652	0.344	0.344	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.080	-0.031	14.075	0.047	0.047	0.000	0.000	0.000	0.000
49	A	51	GLN	0	0.046	0.010	15.438	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.862	-0.909	14.612	-0.258	-0.258	0.000	0.000	0.000	0.000
51	A	53	PRO	0	-0.057	-0.019	15.635	0.034	0.034	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.049	0.015	15.249	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.887	0.930	16.611	0.158	0.158	0.000	0.000	0.000	0.000
54	A	56	ASN	0	0.019	0.002	13.703	-0.046	-0.046	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.054	0.014	14.928	0.027	0.027	0.000	0.000	0.000	0.000
56	A	58	GLN	0	-0.080	-0.054	16.408	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	59	PHE	0	-0.003	0.005	15.790	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	60	PRO	0	-0.017	-0.018	21.252	0.006	0.006	0.000	0.000	0.000	0.000
59	A	61	ILE	0	0.049	0.016	24.954	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	62	PRO	0	-0.019	0.000	27.801	0.007	0.007	0.000	0.000	0.000	0.000
61	A	63	SER	0	0.058	0.019	31.411	0.005	0.005	0.000	0.000	0.000	0.000
62	A	64	ILE	0	-0.039	0.000	27.265	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	65	THR	0	-0.023	-0.091	30.864	0.009	0.009	0.000	0.000	0.000	0.000
64	A	66	TRP	0	0.055	-0.014	31.323	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.925	-0.935	29.257	-0.130	-0.130	0.000	0.000	0.000	0.000
66	A	68	HIS	0	0.033	0.083	26.975	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.031	0.079	26.114	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.063	0.028	24.699	0.004	0.004	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.920	0.958	18.233	0.216	0.216	0.000	0.000	0.000	0.000
70	A	72	TYR	0	-0.122	-0.112	18.741	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	73	HIS	0	0.040	0.013	13.225	0.065	0.065	0.000	0.000	0.000	0.000
72	A	75	GLN	0	-0.077	-0.105	7.727	0.189	0.189	0.000	0.000	0.000	0.000
73	A	76	TYR	0	-0.045	-0.031	3.792	-0.093	0.381	0.007	-0.121	-0.359	0.000
74	A	77	TYR	0	-0.003	0.018	6.626	-0.417	-0.417	0.000	0.000	0.000	0.000
75	A	78	SER	0	0.016	0.004	5.258	0.188	0.188	0.000	0.000	0.000	0.000
76	A	79	HIS	0	0.026	0.016	7.398	0.010	0.010	0.000	0.000	0.000	0.000
77	A	80	ASN	0	-0.033	-0.016	7.992	0.080	0.080	0.000	0.000	0.000	0.000
78	A	81	HIS	0	-0.003	0.008	3.576	-1.139	-0.414	0.019	-0.146	-0.598	-0.001
79	A	82	SER	0	0.013	0.008	5.591	0.163	0.163	0.000	0.000	0.000	0.000
80	A	83	SER	0	-0.024	-0.008	3.046	-1.105	-0.460	0.055	-0.209	-0.491	0.000
81	A	84	GLU	-1	-0.884	-0.935	3.533	0.144	0.552	0.002	-0.065	-0.345	0.000
82	A	85	TYR	0	-0.052	-0.063	5.258	0.101	0.081	-0.001	-0.002	0.024	0.000
83	A	86	SER	0	0.033	-0.021	7.814	-0.106	-0.106	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.939	-0.959	10.249	-0.166	-0.166	0.000	0.000	0.000	0.000
85	A	88	PRO	0	-0.052	-0.034	13.538	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.015	0.014	16.453	0.035	0.035	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.941	-0.981	19.222	-0.106	-0.106	0.000	0.000	0.000	0.000
88	A	91	LEU	0	-0.051	-0.004	22.824	0.011	0.011	0.000	0.000	0.000	0.000
89	A	92	VAL	0	0.023	0.000	25.105	0.005	0.005	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.003	0.025	28.726	0.003	0.003	0.000	0.000	0.000	0.000
91	A	94	THR	0	-0.031	-0.029	31.895	0.007	0.007	0.000	0.000	0.000	0.000
92	A	95	GLY	0	-0.004	-0.012	35.184	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	96	ALA	0	-0.001	0.010	37.107	0.000	0.000	0.000	0.000	0.000	0.000
94	A	97	TYR	0	0.010	-0.007	36.618	0.002	0.002	0.000	0.000	0.000	0.000
95	A	98	SER	0	-0.013	-0.014	41.483	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.944	0.988	42.883	0.031	0.031	0.000	0.000	0.000	0.000
97	A	100	PRO	0	0.066	0.016	40.864	0.002	0.002	0.000	0.000	0.000	0.000
98	A	101	THR	0	-0.091	-0.037	44.181	0.000	0.000	0.000	0.000	0.000	0.000
99	A	102	LEU	0	0.019	0.026	41.917	0.000	0.000	0.000	0.000	0.000	0.000
100	A	103	SER	0	-0.016	-0.021	45.517	0.000	0.000	0.000	0.000	0.000	0.000
101	A	104	ALA	0	-0.019	-0.005	47.826	0.001	0.001	0.000	0.000	0.000	0.000
102	A	105	LEU	0	-0.033	0.041	48.588	0.000	0.000	0.000	0.000	0.000	0.000
103	A	106	PRO	0	0.005	-0.019	49.620	0.001	0.001	0.000	0.000	0.000	0.000
104	A	107	SER	0	-0.007	-0.060	52.867	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	108	PRO	0	0.024	0.000	50.405	0.001	0.001	0.000	0.000	0.000	0.000
106	A	109	VAL	0	-0.012	0.015	50.624	0.000	0.000	0.000	0.000	0.000	0.000
107	A	110	VAL	0	0.051	0.042	48.264	0.000	0.000	0.000	0.000	0.000	0.000
108	A	111	THR	0	0.016	0.005	51.323	0.000	0.000	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.002	-0.015	49.268	0.000	0.000	0.000	0.000	0.000	0.000
110	A	113	GLY	0	-0.015	0.004	46.544	0.001	0.001	0.000	0.000	0.000	0.000
111	A	114	GLY	0	-0.007	0.014	47.585	0.001	0.001	0.000	0.000	0.000	0.000
112	A	115	ASN	0	0.001	-0.011	46.511	0.001	0.001	0.000	0.000	0.000	0.000
113	A	116	VAL	0	0.000	-0.006	45.379	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	117	THR	0	-0.042	-0.018	45.419	0.000	0.000	0.000	0.000	0.000	0.000
115	A	118	LEU	0	0.013	0.009	42.489	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	119	GLN	0	0.027	0.015	43.813	0.000	0.000	0.000	0.000	0.000	0.000
117	A	120	CYS	0	0.013	0.004	40.441	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	121	VAL	0	0.016	0.006	43.896	0.000	0.000	0.000	0.000	0.000	0.000
119	A	122	SER	0	0.047	0.000	44.316	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	123	GLN	0	-0.011	0.003	46.365	0.000	0.000	0.000	0.000	0.000	0.000
121	A	124	VAL	0	-0.020	-0.001	44.582	0.001	0.001	0.000	0.000	0.000	0.000
122	A	125	ALA	0	-0.015	0.000	44.702	0.001	0.001	0.000	0.000	0.000	0.000
123	A	126	PHE	0	0.000	-0.018	39.590	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	127	ASP	-1	-0.943	-0.964	37.221	-0.035	-0.035	0.000	0.000	0.000	0.000
125	A	128	GLY	0	0.043	0.020	35.603	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	129	PHE	0	-0.072	-0.035	35.827	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	130	ILE	0	-0.008	-0.005	32.072	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	131	LEU	0	0.000	0.016	35.059	0.002	0.002	0.000	0.000	0.000	0.000
129	A	132	CYS	0	-0.079	-0.063	31.060	0.001	0.001	0.000	0.000	0.000	0.000
130	A	133	LYS	1	0.928	0.957	35.478	0.008	0.008	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.854	-0.936	35.944	-0.036	-0.036	0.000	0.000	0.000	0.000
132	A	135	GLY	0	-0.057	-0.024	36.195	0.004	0.004	0.000	0.000	0.000	0.000
133	A	136	GLU	-1	-0.962	-0.985	36.547	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	137	ASP	-1	-0.924	-0.961	34.283	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.988	-0.992	29.613	-0.032	-0.032	0.000	0.000	0.000	0.000
136	A	139	HIS	0	0.008	0.003	32.084	0.001	0.001	0.000	0.000	0.000	0.000
137	A	140	PRO	0	-0.035	-0.019	32.463	0.000	0.000	0.000	0.000	0.000	0.000
138	A	141	GLN	0	0.006	0.032	30.503	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.008	-0.017	30.289	0.000	0.000	0.000	0.000	0.000	0.000
140	A	144	ASN	0	-0.010	-0.025	29.214	0.006	0.006	0.000	0.000	0.000	0.000
141	A	145	SER	0	-0.049	-0.018	30.028	0.005	0.005	0.000	0.000	0.000	0.000
142	A	146	HIS	0	0.109	0.064	28.236	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	147	SER	0	0.032	-0.011	30.240	0.009	0.009	0.000	0.000	0.000	0.000
144	A	148	HIS	0	-0.090	-0.044	25.036	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	149	ALA	0	0.058	0.034	29.140	0.005	0.005	0.000	0.000	0.000	0.000
146	A	150	ARG	1	0.935	0.970	29.142	0.020	0.020	0.000	0.000	0.000	0.000
147	A	151	GLY	0	-0.014	-0.002	29.548	0.002	0.002	0.000	0.000	0.000	0.000
148	A	152	TRP	0	-0.003	-0.017	30.004	0.003	0.003	0.000	0.000	0.000	0.000
149	A	153	SER	0	-0.009	0.019	30.312	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	154	TRP	0	0.062	0.007	25.934	0.008	0.008	0.000	0.000	0.000	0.000
151	A	155	ALA	0	-0.014	0.011	30.078	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	156	ILE	0	-0.031	0.007	25.840	0.006	0.006	0.000	0.000	0.000	0.000
153	A	157	PHE	0	0.013	-0.015	27.741	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	158	SER	0	-0.004	0.005	25.810	0.000	0.000	0.000	0.000	0.000	0.000
155	A	159	VAL	0	-0.004	0.006	26.114	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	160	GLY	0	0.011	0.016	25.341	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	161	PRO	0	0.004	-0.028	25.867	0.007	0.007	0.000	0.000	0.000	0.000
158	A	162	VAL	0	-0.012	0.016	25.227	0.006	0.006	0.000	0.000	0.000	0.000
159	A	163	SER	0	0.061	0.033	27.881	0.000	0.000	0.000	0.000	0.000	0.000
160	A	164	PRO	0	-0.036	-0.014	28.159	0.003	0.003	0.000	0.000	0.000	0.000
161	A	165	SER	0	0.051	0.017	31.304	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	166	ARG	1	0.928	0.955	34.136	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.954	0.974	31.863	-0.053	-0.053	0.000	0.000	0.000	0.000
164	A	168	TRP	0	0.051	0.037	27.532	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	169	SER	0	-0.016	-0.009	29.046	0.007	0.007	0.000	0.000	0.000	0.000
166	A	170	TYR	0	0.010	0.016	28.228	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	171	ARG	1	0.929	0.963	30.356	-0.057	-0.057	0.000	0.000	0.000	0.000
168	A	172	CYS	0	-0.013	0.007	30.742	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	173	TYR	0	0.042	0.004	33.304	0.005	0.005	0.000	0.000	0.000	0.000
170	A	174	ALA	0	0.020	0.003	35.190	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	175	TYR	0	-0.025	-0.008	37.103	0.001	0.001	0.000	0.000	0.000	0.000
172	A	176	ASP	-1	-0.801	-0.892	39.533	0.013	0.013	0.000	0.000	0.000	0.000
173	A	177	SER	0	-0.005	-0.015	42.138	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	178	ASN	0	-0.062	-0.025	44.500	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	179	SER	0	-0.042	-0.071	45.901	0.000	0.000	0.000	0.000	0.000	0.000
176	A	180	PRO	0	0.041	0.062	44.451	0.002	0.002	0.000	0.000	0.000	0.000
177	A	181	TYR	0	-0.010	0.000	44.923	0.000	0.000	0.000	0.000	0.000	0.000
178	A	182	VAL	0	-0.027	0.002	45.910	0.001	0.001	0.000	0.000	0.000	0.000
179	A	183	TRP	0	-0.056	-0.036	40.721	0.001	0.001	0.000	0.000	0.000	0.000
180	A	184	SER	0	0.003	-0.002	37.409	0.000	0.000	0.000	0.000	0.000	0.000
181	A	185	LEU	0	-0.014	-0.014	37.813	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	186	PRO	0	-0.030	-0.002	35.908	0.001	0.001	0.000	0.000	0.000	0.000
183	A	187	SER	0	0.025	0.007	30.522	0.005	0.005	0.000	0.000	0.000	0.000
184	A	188	ASP	-1	-0.941	-0.982	28.615	0.106	0.106	0.000	0.000	0.000	0.000
185	A	189	LEU	0	-0.090	-0.042	28.768	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	190	LEU	0	0.060	0.044	23.314	0.010	0.010	0.000	0.000	0.000	0.000
187	A	191	GLU	-1	-0.995	-1.006	25.605	0.079	0.079	0.000	0.000	0.000	0.000
188	A	192	LEU	0	-0.016	-0.005	23.115	0.010	0.010	0.000	0.000	0.000	0.000
189	A	193	LEU	0	0.003	-0.002	18.829	0.003	0.003	0.000	0.000	0.000	0.000
190	A	194	VAL	0	0.000	0.000	21.199	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	195	PRO	0	-0.027	0.004	19.174	0.012	0.012	0.000	0.000	0.000	0.000
192	A	196	GLY	0	0.025	0.008	21.715	-0.014	-0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)